MMsINC Database Search


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MMsINC code: MMs02520461

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

O=C1N(CCC(=O)Nc2ccc(cc2)CC)C(=O)c2ncccc12

InChI:

InChI=1/C18H17N3O3/c1-2-12-5-7-13(8-6-12)20-15(22)9-11-21-17(23)14-4-3-10-19-16(14)18(21)24/h3-8,10H,2,9,11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7341 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -3.697	SlogP: 2.26877	Reactive groups: 0

Topological Properties
Globularity: 0.0282666	Sterimol/B1: 2.37313	Sterimol/B2: 3.10838	Sterimol/B3: 4.08328
Sterimol/B4: 4.67523	Sterimol/L: 20.1528

Surface and Volume Properties
Accessible surface: 593.887	Positive charged surface: 371.595	Negative charged surface: 222.292	Volume: 305.125
Hydrophobic surface: 423.339	Hydrophilic surface: 170.548

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.